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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2H4N2S2 (Ethanedithioamide)
1AG C2H
1910171554
InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) INChIKey=OAEGRYMCJYIXQT-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0486 |
0.7626 |
0.0000 |
|
0.6737 |
0.3606 |
0.0000 |
| C2 |
0.0486 |
-0.7626 |
0.0000 |
|
-0.6737 |
-0.3606 |
0.0000 |
| S3 |
1.2974 |
1.7358 |
0.0000 |
|
0.7915 |
2.0173 |
0.0000 |
| S4 |
-1.2974 |
-1.7358 |
0.0000 |
|
-0.7915 |
-2.0173 |
0.0000 |
| N5 |
-1.2974 |
1.2115 |
0.0000 |
|
1.7133 |
-0.4642 |
0.0000 |
| N6 |
1.2974 |
-1.2115 |
0.0000 |
|
-1.7133 |
0.4642 |
0.0000 |
| H7 |
-2.0542 |
0.5312 |
0.0000 |
|
1.5339 |
-1.4659 |
0.0000 |
| H8 |
-1.4738 |
2.2032 |
0.0000 |
|
2.6491 |
-0.0915 |
0.0000 |
| H9 |
2.0542 |
-0.5312 |
0.0000 |
|
-1.5339 |
1.4659 |
0.0000 |
| H10 |
1.4738 |
-2.2032 |
0.0000 |
|
-2.6491 |
0.0915 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5283 |
1.6609 |
2.7931 |
1.3270 |
2.3893 |
2.0189 |
2.0265 |
2.4689 |
3.3337 |
| C2 |
1.5283 |
| 2.7931 |
1.6609 |
2.3893 |
1.3270 |
2.4689 |
3.3337 |
2.0189 |
2.0265 |
| S3 |
1.6609 |
2.7931 |
| 4.3341 |
2.6472 |
2.9472 |
3.5614 |
2.8104 |
2.3900 |
3.9429 |
| S4 |
2.7931 |
1.6609 |
4.3341 |
| 2.9472 |
2.6472 |
2.3900 |
3.9429 |
3.5614 |
2.8104 |
| N5 |
1.3270 |
2.3893 |
2.6472 |
2.9472 |
| 3.5501 |
1.0176 |
1.0073 |
3.7775 |
4.3977 |
| N6 |
2.3893 |
1.3270 |
2.9472 |
2.6472 |
3.5501 |
| 3.7775 |
4.3977 |
1.0176 |
1.0073 |
| H7 |
2.0189 |
2.4689 |
3.5614 |
2.3900 |
1.0176 |
3.7775 |
| 1.7699 |
4.2435 |
4.4636 |
| H8 |
2.0265 |
3.3337 |
2.8104 |
3.9429 |
1.0073 |
4.3977 |
1.7699 |
| 4.4636 |
5.3015 |
| H9 |
2.4689 |
2.0189 |
2.3900 |
3.5614 |
3.7775 |
1.0176 |
4.2435 |
4.4636 |
| 1.7699 |
| H10 |
3.3337 |
2.0265 |
3.9429 |
2.8104 |
4.3977 |
1.0073 |
4.4636 |
5.3015 |
1.7699 |
|
Maximum atom distance is 5.3015Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.223 |
|
C1 |
C2 |
N6 |
113.414 |
|
C2 |
C1 |
S3 |
122.223 |
|
C2 |
C1 |
N5 |
113.414 |
|
S3 |
C1 |
N5 |
124.363 |
|
S4 |
C2 |
N6 |
124.363 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.278 |
|
C1 |
N5 |
H8 |
119.857 |
|
C2 |
N6 |
H9 |
118.278 |
|
C2 |
N6 |
H10 |
119.857 |
|
H7 |
N5 |
H8 |
121.865 |
|
H9 |
N6 |
H10 |
121.865 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.